Information card for entry 1551738

Structure parameters

• Chemical name: 5,10-dimethyl-1-hydroxy-3,11,13-tribromo -hexahydroazulino[6,7-b] furan-4,12-dione
• Formula: C15 H17 Br3 O4
• Calculated formula: C15 H17 Br3 O4
• SMILES: BrC1=C[C@]2(O)[C@@](C1=O)([C@@H]1OC(=O)[C@@](Br)([C@@H]1CC[C@@H]2C)CBr)C
• Title of publication: Crystal Structure of 3,8-Dibromo-3-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-6a-hydroxy-6,9a-dimethylazuleno[4,5-b]furan-2,9-dione—A Sesquiterpene Lactone
• Authors of publication: KAPOOR, Kamini; GUPTA, Vivek K.; SHAH, Bhahwal A.; ANDOTRA, Samar S.; TANEJA, Subhash C.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 67
• a: 7.917 ± 0.0006 Å
• b: 10.7305 ± 0.0006 Å
• c: 10.4145 ± 0.0008 Å
• α: 90°
• β: 109.246 ± 0.009°
• γ: 90°
• Cell volume: 835.3 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No